Germany - Research and development services and related consulting

Description

With its BASIQ project (Battery Material Simulation with Quantum Computers), DLR is pursuing the goal of supporting the quantum computing industry in the development of innovative materials and products through research and development work. It is generally believed that quantum simulations for materials research will be the first application of quantum computers with a practical quantum advantage. BASIQ will focus on materials simulations for gate-based quantum computing in the application area of battery materials. Solid crystalline electrodes, e.g., mixed oxides, liquid electrolytes, e.g., water, and the electrode interface, e.g., metal surfaces, are simulated. Thus, all crucial material components for the simulation of a battery cell are considered.In addition, partial differential equations (PDE) are investigated, which simulate the interaction of the different components in an electrochemical cell, mainly electrodes and electrolyte.Specific goals of the project are:- Simulation of battery materials on atomistic level with quantum computers - Battery cell simulation on continuum level with quantum computers - Development of quantum chemical algorithms as well as algorithms for the solution of partial differential equations on quantum computers - Adaptation of quantum simulation to specific hardware.
Lot 1 - Algorithm development quantum chemistry using noise - Mapping of a relevant solid, e.g. transition metal electrode, as well as interfacial effects on a quantum computer, better scalability than classical density functional theory algorithm at the same accuracy at 99.5% qubit fidelity for two-qubit gates (until 09/24) - Investigation of the adaptation to interfacial processes (09/25) - Qualitatively unique mapping of a solid, e.g. transition metal electrode,onto a 40-qubit quantum computer with 99.5% qubit fidelity for two-qubit gates,qualitatively unique here means that the problem cannot be solved with the same accuracy using classical density functional theory algorithms (by 09/26) Lot 2 - Algorithm development quantum chemistry hybrid methods - further development of hybrid variational algorithms such as VQE (Variational Quantum Eigensolver) - automated identification of active spaces along a reaction path, which is expected to have an advantage over density functional theory in terms of accuracy and scalability (09/24) - hybrid simulation of a solid or molecule performed on quantum computer with advantage in terms of accuracy and scalability over pure density functional theory (09/2026)

Opportunity closing date

31 January 2023

Value of contract

to be confirmed